N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide

C18H16FN3O5S — CID 55822548

IUPACN'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide
SMILESCC(C)N1C(=O)c2ccc(C(=O)NNC(=O)c3ccccc3F)cc2S1(=O)=O
InChIInChI=1S/C18H16FN3O5S/c1-10(2)22-18(25)13-8-7-11(9-15(13)28(22,26)27)16(23)20-21-17(24)12-5-3-4-6-14(12)19/h3-10H,1-2H3,(H,20,23)(H,21,24)
InChIKeyCYVGAMYQSRUKGH-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.45
Rot. Bonds3

About N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide

N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide (PubChem CID 55822548) has the molecular formula C18H16FN3O5S and a molecular weight of 405.41 g/mol. Its IUPAC name is N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide.

Molecular Properties

Compound NameN'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide
PubChem CID55822548
Molecular FormulaC18H16FN3O5S
Molecular Weight405.41 g/mol
Exact Mass405.08
IUPAC NameN'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide
SMILESCC(C)N1C(=O)c2ccc(C(=O)NNC(=O)c3ccccc3F)cc2S1(=O)=O
InChIInChI=1S/C18H16FN3O5S/c1-10(2)22-18(25)13-8-7-11(9-15(13)28(22,26)27)16(23)20-21-17(24)12-5-3-4-6-14(12)19/h3-10H,1-2H3,(H,20,23)(H,21,24)
InChIKeyCYVGAMYQSRUKGH-UHFFFAOYSA-N
XLogP1.45
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119385002
N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55876661
6-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
CID 55850105
N-(5-fluoro-2-methylphenyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60524060
N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55891329
1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119389740
1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119393951
1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119393950
N'-[(2S)-2-chloropropanoyl]-2-fluorobenzohydrazide
CID 97300264
2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid
CID 119189523
N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 56829370
4-(difluoromethoxy)-3-ethoxy-N'-(2-fluorobenzoyl)benzohydrazide
CID 9402051

Frequently Asked Questions

What is the IUPAC name of N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide?
The IUPAC name of N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide (CID 55822548) is N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide.
What is the SMILES notation for N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide?
The canonical SMILES for N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide is CC(C)N1C(=O)c2ccc(C(=O)NNC(=O)c3ccccc3F)cc2S1(=O)=O.
What is the InChIKey of N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide?
The InChIKey is CYVGAMYQSRUKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5S/c1-10(2)22-18(25)13-8-7-11(9-15(13)28(22,26)27)16(23)20-21-17(24)12-5-3-4-6-14(12)19/h3-10H,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide?
N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide has a molecular weight of 405.41 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide is sourced from PubChem (CID 55822548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).